8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 676329
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)CCc1nc([nH]n1)C)CC2)CC(C)C
• Canonical SMILES: CC(CN1CC2(CC1=O)CCN(CC2)C(=O)CCc1n[nH]c(n1)C)C
• InChI: InChI=1S/C18H29N5O2/c1-13(2)11-23-12-18(10-17(23)25)6-8-22(9-7-18)16(24)5-4-15-19-14(3)20-21-15/h13H,4-12H2,1-3H3,(H,19,20,21)
• InChIKey: XMBIIOXNXJTZRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2-(2-methylpropyl)-2,8-diazaspiro[4.5]decan-3-one
• 别名: 2-isobutyl-8-[3-(5-methyl-1H-1,2,4-triazol-3-yl)propanoyl]-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 9.131255
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.60290074
• LogD (pH = 7.4): 0.59592664
• Log P: 0.6036984
• 摩尔折射率: 96.7988 cm^3
• 极化性: 36.63026 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.36
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5